methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate

C23H30BNO6S — CID 132522434

IUPACmethyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(CB2OC(C)(C)C(C)(C)O2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H30BNO6S/c1-16-7-13-19(14-8-16)32(27,28)25-20(15-24-30-22(2,3)23(4,5)31-24)17-9-11-18(12-10-17)21(26)29-6/h7-14,20,25H,15H2,1-6H3
InChIKeyRNDGXBQFDUMFJZ-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.89
Rot. Bonds7

About methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate

methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate (PubChem CID 132522434) has the molecular formula C23H30BNO6S and a molecular weight of 459.37 g/mol. Its IUPAC name is methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
PubChem CID132522434
Molecular FormulaC23H30BNO6S
Molecular Weight459.37 g/mol
Exact Mass459.19
IUPAC Namemethyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(CB2OC(C)(C)C(C)(C)O2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H30BNO6S/c1-16-7-13-19(14-8-16)32(27,28)25-20(15-24-30-22(2,3)23(4,5)31-24)17-9-11-18(12-10-17)21(26)29-6/h7-14,20,25H,15H2,1-6H3
InChIKeyRNDGXBQFDUMFJZ-UHFFFAOYSA-N
XLogP3.89
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 154718567
4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide
CID 102133707
methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 132506308
N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 154713228
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate
CID 46771538
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
[3-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-hydroxybenzoate
CID 4843468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate (CID 132522434) is methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate is COC(=O)c1ccc(C(CB2OC(C)(C)C(C)(C)O2)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate?
The InChIKey is RNDGXBQFDUMFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BNO6S/c1-16-7-13-19(14-8-16)32(27,28)25-20(15-24-30-22(2,3)23(4,5)31-24)17-9-11-18(12-10-17)21(26)29-6/h7-14,20,25H,15H2,1-6H3.
What are the key properties of methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate?
methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate has a molecular weight of 459.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate is sourced from PubChem (CID 132522434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).